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[ CAS No. 463-00-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 463-00-3
Chemical Structure| 463-00-3
Structure of 463-00-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 463-00-3 ]

CAS No. :463-00-3 MDL No. :MFCD00037314
Formula : C5H11N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :TUHVEAJXIMEOSA-UHFFFAOYSA-N
M.W : 145.16 Pubchem ID :500
Synonyms :

Calculated chemistry of [ 463-00-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 4.0
Molar Refractivity : 37.02
TPSA : 99.2 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.11
Log Po/w (XLOGP3) : -1.09
Log Po/w (WLOGP) : -0.67
Log Po/w (MLOGP) : -0.55
Log Po/w (SILICOS-IT) : -1.05
Consensus Log Po/w : -0.65

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.28
Solubility : 275.0 mg/ml ; 1.89 mol/l
Class : Highly soluble
Log S (Ali) : -0.5
Solubility : 45.6 mg/ml ; 0.314 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.23
Solubility : 85.1 mg/ml ; 0.586 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 463-00-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 463-00-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 463-00-3 ]

[ 463-00-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1184-90-3 ]
  • [ 56-12-2 ]
  • [ 463-00-3 ]
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